Modified proximity criterion for the analysis of the
solvation environment of a polyfunctional solute
Abstract:
The proximity criterion of Mehrotra and Beveridge, that divides
the region around a solute into the Voronoi polyhedra defined by
the solute atoms, has been modified to use the radical planes
based on the solute atom Van der Waals spheres, as suggested by
Gellatly and Finney, or on the interaction strength of the atom
with the solvent. A comparison of these proximity criteria is
given on the aqueous hydration of trans N-methyl acetamide.